SuperPred: drug classification and target prediction

The drug classification scheme of the World Health Organization (WHO) [Anatomical Therapeutic Chemical (ATC)-code] connects chemical classification and therapeutic approach. It is generally accepted that compounds with similar physicochemical properties exhibit similar biological activity. If this hypothesis holds true for drugs, then the ATC-code, the putative medical indication area and potentially the medical target should be predictable on the basis of structural similarity. We have validated that the prediction of the drug class is reliable for WHO-classified drugs. The reliability of the predicted medical effects of the compounds increases with a rising number of (physico-) chemical properties similar to a drug with known function. The web-server translates a user-defined molecule into a structural fingerprint that is compared to about 6300 drugs, which are enriched by 7300 links to molecular targets of the drugs, derived through text mining followed by manual curation. Links to the affected pathways are provided. The similarity to the medical compounds is expressed by the Tanimoto coefficient that gives the structural similarity of two compounds. A similarity score higher than 0.85 results in correct ATC prediction for 81% of all cases. As the biological effect is well predictable, if the structural similarity is sufficient, the web-server allows prognoses about the medical indication area of novel compounds and to find new leads for known targets

Non-perturbative Euler-Heisenberg Lagrangian and Paraelectricity in Magnetized Massless QED

In this paper we calculate the non-perturbative Euler-Heisenberg Lagrangian for massless QED in a strong magnetic field $H$, where the breaking of the chiral symmetry is dynamically catalyzed by the external magnetic field via the formation of an electro-positron condensate. This chiral condensate leads to the generation of dynamical parameters that have to be found as solutions of non-perturbative Schwinger-Dyson equations. Since the electron-positron pairing mechanism leading to the breaking of the chiral symmetry is mainly dominated by the contributions from the infrared region of momenta much smaller than $\sqrt{eH}$, the magnetic field introduces a dynamical ultraviolet cutoff in the theory that also enters in the non-perturbative Euler-Heisenberg action. Using this action, we show that the system exhibits a significant paraelectricity in the direction parallel to the magnetic field. The nonperturbative nature of this effect is reflected in the non-analytic dependence of the obtained electric susceptibility on the fine-structure constant. The strong paraelectricity in the field direction is linked to the orientation of the electric dipole moments of the pairs that form the chiral condensate. The large electric susceptibility can be used to detect the realization of the magnetic catalysis of chiral symmetry breaking in physical systems.Comment: 18 pages, to be published in NP

Euclid preparation: XXVII. A UV-NIR spectral atlas of compact planetary nebulae for wavelength calibration

The Euclid mission will conduct an extragalactic survey over 15 000 deg2 of the extragalactic sky. The spectroscopic channel of the Near-Infrared Spectrometer and Photometer (NISP) has a resolution of R~450 for its blue and red grisms that collectively cover the 0.93-1.89 μm range. NISP will obtain spectroscopic redshifts for 3 107 galaxies for the experiments on galaxy clustering, baryonic acoustic oscillations, and redshift space distortion. The wavelength calibration must be accurate within 5 A to avoid systematics in the redshifts and downstream cosmological parameters. The NISP pre-flight dispersion laws for the grisms were obtained on the ground using a Fabry-Perot etalon. Launch vibrations, zero gravity conditions, and thermal stabilisation may alter these dispersion laws, requiring an in-flight recalibration. To this end, we use the emission lines in the spectra of compact planetary nebulae (PNe), which were selected from a PN database. To ensure completeness of the PN sample, we developed a novel technique to identify compact and strong line emitters in Gaia spectroscopic data using the Gaia spectra shape coefficients. We obtained VLT/X-shooter spectra from 0.3 to 2.5 μm for 19 PNe in excellent seeing conditions and a wide slit, mimicking Euclid's slitless spectroscopy mode but with a ten times higher spectral resolution. Additional observations of one northern PN were obtained in the 0.80- 1.90 μm range with the GMOS and GNIRS instruments at the Gemini North Observatory. The collected spectra were combined into an atlas of heliocentric vacuum wavelengths with a joint statistical and systematic accuracy of 0.1 A in the optical and 0.3 A in the near-infrared. The wavelength atlas and the related 1D and 2D spectra are made publicly available

XXXIV. The effect of linear redshift-space distortions in photometric galaxy clustering and its cross-correlation with cosmic shear

CONTEXT: The cosmological surveys that are planned for the current decade will provide us with unparalleled observations of the distribution of galaxies on cosmic scales, by means of which we can probe the underlying large-scale structure (LSS) of the Universe. This will allow us to test the concordance cosmological model and its extensions. However, precision pushes us to high levels of accuracy in the theoretical modelling of the LSS observables, so that no biases are introduced into the estimation of the cosmological parameters. In particular, effects such as redshift-space distortions (RSD) can become relevant in the computation of harmonic-space power spectra even for the clustering of the photometrically selected galaxies, as has previously been shown in literature. AIMS: In this work, we investigate the contribution of linear RSD, as formulated in the Limber approximation by a previous work, in forecast cosmological analyses with the photometric galaxy sample of the Euclid survey. We aim to assess their impact and to quantify the bias on the measurement of cosmological parameters that would be caused if this effect were neglected. METHODS: We performed this task by producing mock power spectra for photometric galaxy clustering and weak lensing, as is expected to be obtained from the Euclid survey. We then used a Markov chain Monte Carlo approach to obtain the posterior distributions of cosmological parameters from these simulated observations. RESULTS: When the linear RSD is neglected, significant biases are caused when galaxy correlations are used alone and when they are combined with cosmic shear in the so-called 3 × 2 pt approach. These biases can be equivalent to as much as 5σ when an underlying ΛCDM cosmology is assumed. When the cosmological model is extended to include the equation-of-state parameters of dark energy, the extension parameters can be shifted by more than 1σ

Euclid preparation: VIII. The Complete Calibration of the Colour–Redshift Relation survey: VLT/KMOS observations and data release

The Complete Calibration of the Colour–Redshift Relation survey (C3R2) is a spectroscopic effort involving ESO and Keck facilities designed specifically to empirically calibrate the galaxy colour–redshift relation – P(z|C) to the Euclid depth (iAB = 24.5) and is intimately linked to the success of upcoming Stage IV dark energy missions based on weak lensing cosmology. The aim is to build a spectroscopic calibration sample that is as representative as possible of the galaxies of the Euclid weak lensing sample. In order to minimise the number of spectroscopic observations necessary to fill the gaps in current knowledge of the P(z|C), self-organising map (SOM) representations of the galaxy colour space have been constructed. Here we present the first results of an ESO@VLT Large Programme approved in the context of C3R2, which makes use of the two VLT optical and near-infrared multi-object spectrographs, FORS2 and KMOS. This data release paper focuses on high-quality spectroscopic redshifts of high-redshift galaxies observed with the KMOS spectrograph in the near-infrared H- and K-bands. A total of 424 highly-reliable redshifts are measured in the 1.3 ≤ z ≤ 2.5 range, with total success rates of 60.7% in the H-band and 32.8% in the K-band. The newly determined redshifts fill 55% of high (mainly regions with no spectroscopic measurements) and 35% of lower (regions with low-resolution/low-quality spectroscopic measurements) priority empty SOM grid cells. We measured Hα fluxes in a 1.″2 radius aperture from the spectra of the spectroscopically confirmed galaxies and converted them into star formation rates. In addition, we performed an SED fitting analysis on the same sample in order to derive stellar masses, E(B − V), total magnitudes, and SFRs. We combine the results obtained from the spectra with those derived via SED fitting, and we show that the spectroscopic failures come from either weakly star-forming galaxies (at z   2 galaxies

Euclid preparation: VII. Forecast validation for Euclid cosmological probes

Aims: The Euclid space telescope will measure the shapes and redshifts of galaxies to reconstruct the expansion history of the Universe and the growth of cosmic structures. The estimation of the expected performance of the experiment, in terms of predicted constraints on cosmological parameters, has so far relied on various individual methodologies and numerical implementations, which were developed for different observational probes and for the combination thereof. In this paper we present validated forecasts, which combine both theoretical and observational ingredients for different cosmological probes. This work is presented to provide the community with reliable numerical codes and methods for Euclid cosmological forecasts. / Methods: We describe in detail the methods adopted for Fisher matrix forecasts, which were applied to galaxy clustering, weak lensing, and the combination thereof. We estimated the required accuracy for Euclid forecasts and outline a methodology for their development. We then compare and improve different numerical implementations, reaching uncertainties on the errors of cosmological parameters that are less than the required precision in all cases. Furthermore, we provide details on the validated implementations, some of which are made publicly available, in different programming languages, together with a reference training-set of input and output matrices for a set of specific models. These can be used by the reader to validate their own implementations if required. / Results: We present new cosmological forecasts for Euclid. We find that results depend on the specific cosmological model and remaining freedom in each setting, for example flat or non-flat spatial cosmologies, or different cuts at non-linear scales. The numerical implementations are now reliable for these settings. We present the results for an optimistic and a pessimistic choice for these types of settings. We demonstrate that the impact of cross-correlations is particularly relevant for models beyond a cosmological constant and may allow us to increase the dark energy figure of merit by at least a factor of three

Euclid preparation: XXX. Performance assessment of the NISP red grism through spectroscopic simulations for the wide and deep surveys

This work focusses on the pilot run of a simulation campaign aimed at investigating the spectroscopic capabilities of the Euclid Near-Infrared Spectrometer and Photometer (NISP), in terms of continuum and emission line detection in the context of galaxy evolutionary studies. To this purpose, we constructed, emulated, and analysed the spectra of 4992 star-forming galaxies at 0:3 ≥ z ≥ 2:5 using the NISP pixel-level simulator. We built the spectral library starting from public multi-wavelength galaxy catalogues, with value-added information on spectral energy distribution (SED) fitting results, and stellar population templates from Bruzual & Charlot (2003, MNRAS, 344, 1000). Rest-frame optical and near-IR nebular emission lines were included using empirical and theoretical relations. Dust attenuation was treated using the Calzetti extinction law accounting for the differential attenuation in line-emitting regions with respect to the stellar continuum. The NISP simulator was configured including instrumental and astrophysical sources of noise such as the dark current, read-out noise, zodiacal background, and out-of-field stray light. In this preliminary study, we avoided contamination due to the overlap of the slitless spectra. For this purpose, we located the galaxies on a grid and simulated only the first order spectra.We inferred the 3.5δ NISP red grism spectroscopic detection limit of the continuum measured in the H band for star-forming galaxies with a median disk half-light radius of 0: 004 at magnitude H = 19:5 = 0:2ABmag for the Euclid Wide Survey and at H = 20:8 = 0:6ABmag for the Euclid Deep Survey. We found a very good agreement with the red grism emission line detection limit requirement for the Wide and Deep surveys. We characterised the effect of the galaxy shape on the detection capability of the red grism and highlighted the degradation of the quality of the extracted spectra as the disk size increased. In particular, we found that the extracted emission line signal-to-noise ratio (S/N) drops by 45% when the disk size ranges from 0: 0025 to 100. These trends lead to a correlation between the emission line S/N and the stellar mass of the galaxy and we demonstrate the effect in a stacking analysis unveiling emission lines otherwise too faint to detect

Euclid: Identifying the reddest high-redshift galaxies in the Euclid Deep Fields with gradient-boosted trees

Context. ALMA observations show that dusty, distant, massive (M* & 1011 M ) galaxies usually have a remarkable star-formation activity, contributing of the order of 25% of the cosmic star-formation rate density at z 3 5, and up to 30% at z ∼ 7. Nonetheless, they are elusive in classical optical surveys, and current near-IR surveys are able to detect them only in very small sky areas. Since these objects have low space densities, deep and wide surveys are necessary to obtain statistically relevant results about them. Euclid will potentially be capable of delivering the required information, but, given the lack of spectroscopic features at these distances within its bands, it is still unclear if Euclid will be able to identify and characterise these objects. Aims. The goal of this work is to assess the capability of Euclid, together with ancillary optical and near-IR data, to identify these distant, dusty, and massive galaxies based on broadband photometry. Methods. We used a gradient-boosting algorithm to predict both the redshift and spectral type of objects at high z. To perform such an analysis, we made use of simulated photometric observations that mimic the Euclid Deep Survey, derived using the state-of-the-art Spectro-Photometric Realizations of Infrared-selected Targets at all-z (SPRITZ) software. Results. The gradient-boosting algorithm was found to be accurate in predicting both the redshift and spectral type of objects within the simulated Euclid Deep Survey catalogue at z > 2, while drastically decreasing the runtime with respect to spectral-energy-distribution-fitting methods. In particular, we studied the analogue of HIEROs (i.e. sources selected on the basis of a red H - [4:5] > 2:25), combining Euclid and Spitzer data at the depth of the Deep Fields. These sources include the bulk of obscured and massive galaxies in a broad redshift range, 3 < z < 7. We find that the dusty population at 3 . z . 7 is well identified, with a redshift root mean squared error and catastrophic outlier fraction of only 0:55 and 8:5% (HE = 26), respectively. Our findings suggest that with Euclid we will obtain meaningful insights into the impact of massive and dusty galaxies on the cosmic star-formation rate over time

Euclid preparation - VII. Forecast validation for Euclid cosmological probes

Aims. The Euclid space telescope will measure the shapes and redshifts of galaxies to reconstruct the expansion history of the Universe and the growth of cosmic structures. The estimation of the expected performance of the experiment, in terms of predicted constraints on cosmological parameters, has so far relied on various individual methodologies and numerical implementations, which were developed for different observational probes and for the combination thereof. In this paper we present validated forecasts, which combine both theoretical and observational ingredients for different cosmological probes. This work is presented to provide the community with reliable numerical codes and methods for Euclid cosmological forecasts. Methods. We describe in detail the methods adopted for Fisher matrix forecasts, which were applied to galaxy clustering, weak lensing, and the combination thereof. We estimated the required accuracy for Euclid forecasts and outline a methodology for their development. We then compare and improve different numerical implementations, reaching uncertainties on the errors of cosmological parameters that are less than the required precision in all cases. Furthermore, we provide details on the validated implementations, some of which are made publicly available, in different programming languages, together with a reference training-set of input and output matrices for a set of specific models. These can be used by the reader to validate their own implementations if required. Results. We present new cosmological forecasts for Euclid. We find that results depend on the specific cosmological model and remaining freedom in each setting, for example flat or non-flat spatial cosmologies, or different cuts at non-linear scales. The numerical implementations are now reliable for these settings. We present the results for an optimistic and a pessimistic choice for these types of settings. We demonstrate that the impact of cross-correlations is particularly relevant for models beyond a cosmological constant and may allow us to increase the dark energy figure of merit by at least a factor of three

Euclid preparation: XII. Optimizing the photometric sample of the Euclid survey for galaxy clustering and galaxy-galaxy lensing analyses

Photometric redshifts (photo-zs) are one of the main ingredients in the analysis of cosmological probes. Their accuracy particularly affects the results of the analyses of galaxy clustering with photometrically selected galaxies (GCph) and weak lensing. In the next decade, space missions such as Euclid will collect precise and accurate photometric measurements for millions of galaxies. These data should be complemented with upcoming ground-based observations to derive precise and accurate photo-zs. In this article we explore how the tomographic redshift binning and depth of ground-based observations will affect the cosmological constraints expected from the Euclid mission. We focus on GCph and extend the study to include galaxy-galaxy lensing (GGL). We add a layer of complexity to the analysis by simulating several realistic photo-z distributions based on the Euclid Consortium Flagship simulation and using a machine learning photo-z algorithm. We then use the Fisher matrix formalism together with these galaxy samples to study the cosmological constraining power as a function of redshift binning, survey depth, and photo-z accuracy. We find that bins with an equal width in redshift provide a higher figure of merit (FoM) than equipopulated bins and that increasing the number of redshift bins from ten to 13 improves the FoM by 35% and 15% for GCph and its combination with GGL, respectively. For GCph, an increase in the survey depth provides a higher FoM. However, when we include faint galaxies beyond the limit of the spectroscopic training data, the resulting FoM decreases because of the spurious photo-zs. When combining GCph and GGL, the number density of the sample, which is set by the survey depth, is the main factor driving the variations in the FoM. Adding galaxies at faint magnitudes and high redshift increases the FoM, even when they are beyond the spectroscopic limit, since the number density increase compensates for the photo-z degradation in this case. We conclude that there is more information that can be extracted beyond the nominal ten tomographic redshift bins of Euclid and that we should be cautious when adding faint galaxies into our sample since they can degrade the cosmological constraints